Final Magnetic Moment3.899 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.192 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density6.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.000 | 14.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.000 | 72.5 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.000 | 184.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.000 | 130.4 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.001 | 163.9 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.001 | 163.9 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.004 | 100.4 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.007 | 217.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.010 | 184.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.010 | 130.4 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.010 | 163.9 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 0.012 | 202.9 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 0.013 | 275.3 |
SiC (mp-7631) | <1 1 1> | <1 0 0> | 0.021 | 246.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.024 | 72.5 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.025 | 72.5 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.036 | 184.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.036 | 123.0 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 1> | 0.037 | 125.5 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.038 | 130.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 0.039 | 75.3 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 0.042 | 163.9 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.043 | 82.0 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 0.045 | 100.4 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.046 | 82.0 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.056 | 163.9 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.057 | 75.3 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.059 | 61.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.060 | 115.9 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.062 | 25.1 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.070 | 25.1 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.072 | 163.9 |
Te2Mo (mp-602) | <1 1 1> | <1 1 0> | 0.078 | 286.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.082 | 101.4 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.089 | 163.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.094 | 25.1 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.102 | 75.3 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.104 | 225.4 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.105 | 61.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.109 | 163.9 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.114 | 217.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.114 | 184.4 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 0.119 | 286.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.122 | 130.4 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.128 | 75.3 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.131 | 61.5 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.140 | 231.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.143 | 163.9 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.151 | 25.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 0.156 | 143.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
448 | 99 | 99 | 0 | 0 | 0 |
99 | 448 | 99 | 0 | 0 | 0 |
99 | 99 | 448 | 0 | 0 | 0 |
0 | 0 | 0 | 105 | 0 | 0 |
0 | 0 | 0 | 0 | 105 | 0 |
0 | 0 | 0 | 0 | 0 | 105 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.4 | -0.4 | -0.4 | 0 | 0 | 0 |
-0.4 | 2.4 | -0.4 | 0 | 0 | 0 |
-0.4 | -0.4 | 2.4 | 0 | 0 | 0 |
0 | 0 | 0 | 9.5 | 0 | 0 |
0 | 0 | 0 | 0 | 9.5 | 0 |
0 | 0 | 0 | 0 | 0 | 9.5 |
Shear Modulus GV133 GPa |
Bulk Modulus KV215 GPa |
Shear Modulus GR125 GPa |
Bulk Modulus KR215 GPa |
Shear Modulus GVRH129 GPa |
Bulk Modulus KVRH215 GPa |
Elastic Anisotropy0.32 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsKO3 (mp-984357) | 0.0000 | 0.673 | 3 |
SmVO3 (mp-1099803) | 0.0000 | 0.299 | 3 |
RbHoO3 (mp-975296) | 0.0000 | 0.244 | 3 |
MgNi3C (mp-10700) | 0.0000 | 0.000 | 3 |
CsEuF3 (mp-990967) | 0.0000 | 0.000 | 3 |
Ba2VFeO6 (mp-1096778) | 0.0000 | 2.272 | 4 |
Ba2ScSbO6 (mp-20709) | 0.0000 | 2.196 | 4 |
Ba2YbSbO6 (mp-14223) | 0.0000 | 1.747 | 4 |
Ba2YSbO6 (mp-14226) | 0.0000 | 2.082 | 4 |
Ba2NbFeO6 (mp-1096853) | 0.0000 | 2.945 | 4 |
Fe4N (mp-535) | 0.0000 | 0.070 | 2 |
Sr3Sb2 (mp-1013583) | 0.0000 | 0.378 | 2 |
Ni4N (mp-20839) | 0.0000 | 2.019 | 2 |
Sr3P2 (mp-1013552) | 0.0000 | 0.403 | 2 |
Ca3P2 (mp-1013547) | 0.0000 | 0.146 | 2 |
BaLaMgBiO6 (mp-41414) | 0.0488 | 0.096 | 5 |
BaLaMgNbO6 (mp-39288) | 0.0712 | 0.090 | 5 |
SrLaNbZnO6 (mp-41918) | 0.0665 | 0.126 | 5 |
SrLaMnCoO6 (mp-40761) | 0.0404 | 0.249 | 5 |
Sr6Ca2MnFe7O24 (mp-1075969) | 0.0482 | 0.021 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7380 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Al C |
Final Energy/Atom-8.2836 eV |
Corrected Energy-41.4181 eV
-41.4181 eV = -41.4181 eV (uncorrected energy)
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)